2-[3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenyl]pyridine

• ChemBase编号: 780482
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1(c(ncc1)C)CC1CN(Cc2cc(c3ncccc3)ccc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H26N4/c1-18-23-11-13-26(18)17-20-7-5-12-25(16-20)15-19-6-4-8-21(14-19)22-9-2-3-10-24-22/h2-4,6,8-11,13-14,20H,5,7,12,15-17H2,1H3
• InChIKey: QVUUMSSGKDDHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenyl]pyridine
• IUPAC传统名: 2-[3-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)phenyl]pyridine
• 别名: 2-[3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8795845
• LogD (pH = 7.4): 1.2842598
• Log P: 3.2703567
• 摩尔折射率: 105.7404 cm^3
• 极化性: 42.241592 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.89
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5